tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate

C15H19N3O5 — CID 135027360

IUPACtert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)C(C[N+](=O)[O-])(NC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)16-15(9-18(21)22)10-7-5-6-8-11(10)17(4)12(15)19/h5-8H,9H2,1-4H3,(H,16,20)
InChIKeyBVCRPLTWLQZAIY-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate

tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate (PubChem CID 135027360) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
PubChem CID135027360
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
SMILESCN1C(=O)C(C[N+](=O)[O-])(NC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)16-15(9-18(21)22)10-7-5-6-8-11(10)17(4)12(15)19/h5-8H,9H2,1-4H3,(H,16,20)
InChIKeyBVCRPLTWLQZAIY-UHFFFAOYSA-N
XLogP1.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1,5-dimethyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 102127850
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
tert-butyl N-[(3R)-1-methyl-5-nitro-2-oxo-3-phenylmethoxyindol-3-yl]carbamate
CID 122397372
tert-butyl N-[(3R)-3-diphenoxyphosphoryl-1-methyl-2-oxoindol-3-yl]carbamate
CID 102500658
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[1,5-dimethyl-3-(2-methylphenyl)-2-oxoindol-3-yl]carbamate
CID 134849816
tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
CID 146166823
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl 2-[(R)-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-(4-nitrophenyl)methyl]prop-2-enoate
CID 132599832
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
methyl N-[2-[3-[3-[2-(methoxycarbonylamino)ethyl]-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindol-3-yl]ethyl]carbamate
CID 132572136
2-[(3R)-3-acetamido-1-methyl-2-oxoindol-3-yl]-N-phenylacetamide
CID 40946799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate (CID 135027360) is tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate is CN1C(=O)C(C[N+](=O)[O-])(NC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate?
The InChIKey is BVCRPLTWLQZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-14(2,3)23-13(20)16-15(9-18(21)22)10-7-5-6-8-11(10)17(4)12(15)19/h5-8H,9H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate?
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate has a molecular weight of 321.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 135027360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).